5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid

C12H17NO6S — CID 79594362

IUPAC5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-8(2)19-5-6-20(17,18)13-11-4-3-9(14)7-10(11)12(15)16/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyHHFWDPGZCAAISV-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.26
Rot. Bonds7

About 5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid

5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid (PubChem CID 79594362) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
PubChem CID79594362
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
SMILESCC(C)OCCS(=O)(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H17NO6S/c1-8(2)19-5-6-20(17,18)13-11-4-3-9(14)7-10(11)12(15)16/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyHHFWDPGZCAAISV-UHFFFAOYSA-N
XLogP1.26
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-4-hydroxyphenyl)-2-propan-2-yloxyethanesulfonamide
CID 107697822
2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-5-hydroxybenzoic acid
CID 61458893
3,5-dibromo-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79592438
5-hydroxy-2-(methanesulfonamido)benzoic acid
CID 61406346
5-fluoro-2-(2-propan-2-yloxyethylsulfonylamino)benzenecarbothioamide
CID 82015535
4-(2-propan-2-yloxyethylsulfonylamino)benzoic acid
CID 79149174
N-(3-hydroxy-2-methylphenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594475
2-(cyclopropylmethylsulfonylamino)-5-hydroxybenzoic acid
CID 64987916
N-(5-ethyl-2-hydroxyphenyl)-2-propan-2-yloxyethanesulfonamide
CID 79934251
N-(2-hydroxy-3-methylphenyl)-2-propan-2-yloxyethanesulfonamide
CID 79594821
N-(4-amino-2-chlorophenyl)-2-propan-2-yloxyethanesulfonamide
CID 79593923
5-chloro-2-(2-ethoxyethylsulfonylamino)benzoic acid
CID 55174298

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
The IUPAC name of 5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid (CID 79594362) is 5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
The canonical SMILES for 5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid is CC(C)OCCS(=O)(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
The InChIKey is HHFWDPGZCAAISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-8(2)19-5-6-20(17,18)13-11-4-3-9(14)7-10(11)12(15)16/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid?
5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)benzoic acid is sourced from PubChem (CID 79594362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).